2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid

C28H28Cl2N2O10S — CID 87798672

About 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid

2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid (PubChem CID 87798672) has the molecular formula C28H28Cl2N2O10S and a molecular weight of 655.51 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid
• PubChem CID: 87798672
• Molecular Formula: C28H28Cl2N2O10S
• Molecular Weight: 655.51 g/mol
• Exact Mass: 654.08
• IUPAC Name: 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid
• SMILES: COc1cc(C(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)(C(C)c3cc([N+](=O)[O-])ccc3S(=O)(=O)O)C2)cc(OC)c1OC
• InChI: InChI=1S/C28H28Cl2N2O10S/c1-16(20-14-19(32(34)35)6-8-25(20)43(36,37)38)28(18-5-7-21(29)22(30)13-18)15-31(9-10-42-28)27(33)17-11-23(39-2)26(41-4)24(12-17)40-3/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,36,37,38)
• InChIKey: FDJHHNBWTJJPFE-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 154.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid?

The IUPAC name of 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid (CID 87798672) is 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid.

What is the SMILES notation for 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid?

The canonical SMILES for 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid is COc1cc(C(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)(C(C)c3cc([N+](=O)[O-])ccc3S(=O)(=O)O)C2)cc(OC)c1OC.

What is the InChIKey of 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid?

The InChIKey is FDJHHNBWTJJPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O10S/c1-16(20-14-19(32(34)35)6-8-25(20)43(36,37)38)28(18-5-7-21(29)22(30)13-18)15-31(9-10-42-28)27(33)17-11-23(39-2)26(41-4)24(12-17)40-3/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,36,37,38).

What are the key properties of 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid?

2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid has a molecular weight of 655.51 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-4-nitrobenzenesulfonic acid is sourced from PubChem (CID 87798672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).